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E54-K2(1SMM)

amino acid pair

From Dataset: JSCH-2005 – benchmark noncovalent complexes

Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993

Optimization level: crystal structure of the hyperthermophilic rubredo (hydrogens optimized by the DFT (B3lyp/6-31G**), aug-cc-pVDZ to aug-cc-pVTZ Helgaker extrapolation at)

Tags: Complex, JSCH-2005, amino acid pair


Structure:

41

C   -15.1160000    27.2270000     7.6440000
O   -14.2530000    27.8270000     7.0260000
C   -15.3220000    27.4050000     9.1410000
C   -16.3320000    28.5440000     9.3130000
C   -16.6200000    28.7620000    10.7960000
C   -17.8370000    27.9680000    11.1940000
C   -17.4410000    26.8390000    12.1750000
N   -16.8740000    25.7140000    11.3290000
N   -14.1200000    27.8420000     9.9110000
H   -13.7867610    28.7011510     9.4716070
H   -15.6491780    26.4197750     9.4635280
H   -15.8541760    29.4230210     8.8626150
H   -17.2522660    28.3709370     8.7446370
H   -15.7324090    28.5129920    11.3806560
H   -16.8060990    29.8285060    10.9686390
H   -18.5694410    28.5960130    11.7142450
H   -18.3752690    27.5268700    10.3481960
H   -16.6728940    27.1476080    12.8849030
H   -18.2910130    26.4077060    12.7082960
H   -16.4489570    24.9849140    11.9161860
H   -16.1542170    26.0477450    10.6951740
H   -17.6200760    25.1621590    10.7900690
H   -13.3631740    27.1716510     9.7617010
H   -15.8384720    26.5587660     7.1288780
O   -18.8660000    23.4410000     9.9400000
C   -19.6940000    22.8520000    10.7040000
O   -19.4460000    21.8470000    11.3980000
C   -21.1180000    23.3970000    10.7810000
C   -21.3930000    24.1160000    12.1070000
C   -22.7550000    24.8090000    11.9460000
C   -23.3970000    25.1790000    13.2650000
O   -22.7740000    24.9960000    14.3130000
N   -22.4830000    26.0930000    11.2550000
H   -24.3854190    25.6898010    13.2491710
H   -21.9963430    26.7142330    11.9014460
H   -23.4341260    24.2217920    11.3173170
H   -20.6305270    24.8777580    12.3215740
H   -21.3896190    23.4058300    12.9367340
H   -21.8168580    22.5549360    10.6988510
H   -21.3027600    24.0893260     9.9519180
H   -23.3482330    26.5681380    10.9936640


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Reference: J. Řezáč, K. Berka, D. Hořínek, P. Hobza, J. Vondrášek; Collect Czech Chem Commun 2008, 73 (6-7), 921-934
Energies:

method counterpoise corrected remark value
CCSD(T)/CBS no -88.29